[molpro-user] Error in Spin-Orbit Calculation
Samir Tohme
samstohme at gmail.com
Wed Aug 27 20:13:36 BST 2014
Dear Professor Peterson,
I have used only the basis that I have sent in the first email. Concerning
the ECP60MDF SO ECP basis, yes he sent it separately by email. However, I
will try the ECP28MDF for the Rb basis with its spin-orbit ECP and I will
update you with the results.
Thank you once again for your valuable suggestions...
Regards,
Samir
On Wed, Aug 27, 2014 at 9:59 PM, Peterson, Kirk <kipeters at wsu.edu> wrote:
> Dear Samir,
>
> Sorry for the confusion, I was just going on what you had pasted at the
> bottom of your email, i.e., LANL2DZ for Rb and ECP60MHF for Yb. What ECPs
> did you actually use that generated the error message you posted? Can you
> post the whole input?
>
> ECP28MDF is certainly what you want for Rb, but it looks to me that the
> ECP60MDF from the Koeln site doesn't include any SO terms (note the zero in
> the line ECP,Yb,60,4,0 ). Perhaps he sent you the SO part separately by
> email?
>
> regards,
>
> -Kirk
>
> On Aug 27, 2014, at 11:51 AM, Samir Tohme <samstohme at gmail.com> wrote:
>
> Dear Professor Peterson,
>
> Thank you very much for your reply. Actually, I have acquired the
> spin-orbit basis for the Rb atom from Professor Michael Dolg. He gave me
> this link http://www.tc.uni-koeln.de/PP/clickpse.en.html to download the
> spin-orbit basis from the periodic table. This spin-orbit basis is the
> "ECP28MDF" for the Rb atom. As for the Yb atom he also gave this SO basis
> which is the ECP60MDF. The MDF means that the basis is fully relativistic,
> isn't it?! Do you think that these basis aren't spin-orbit ECP basis?
>
> Thank you so much Professor for always answering my questions.
>
> Regards,
> Samir
>
>
> On Wed, Aug 27, 2014 at 6:49 PM, Peterson, Kirk <kipeters at wsu.edu> wrote:
>
>> Dear Samir,
>>
>> I think the problem might be that the ECP you've chosen for Rb doesn't
>> have any spin-orbit terms, only scalar relativistic ones. I would recommend
>> trying the ecp28mdf ecp and basis set from the molpro library. Do you
>> realize that the ECP you've chosen for Yb is non-relativistic? I would
>> recommend ecp28mwb with the corresponding ecp28mwb_ano basis set.
>>
>> best regards,
>>
>> -Kirk
>>
>> On Aug 26, 2014, at 10:28 AM, Samir Tohme <samstohme at gmail.com> wrote:
>>
>> > Dear MOLPRO Developers and Users,
>> >
>> > I am applying a spin-orbit calculation for the Alkali-Ytterbium
>> molecules particularly the RbYb compound. However, I am facing a problem in
>> the CI program which is the following:
>> >
>> > 1PROGRAM * CI (Multireference internally contracted CI) Authors:
>> H.-J. Werner, P.J. Knowles, 1987
>> >
>> >
>> > Spin-Orbit Integrals ECPLSX not found
>> >
>> > ERROR EXIT
>> > CURRENT STACK: CIINP CIPRO MAIN
>> >
>> >
>> >
>> **********************************************************************************************************************************
>> > DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
>> > 1 22 8.64 600 500 700
>> 960 900 950 970 1000 1100 1400
>> > BASINP VAR GEOM
>> ABASIS SYMINP ZMAT AOBASIS BASIS S T
>> > 1410 1420 1200
>> 1210 1080 1600 129 1650 1300 1700
>> > V ECP H0
>> H01 AOSYM SMH P2S MOLCAS ERIS OPER
>> > 1380 1700(1)
>> > JKOP OPER
>> >
>> > 2 14 19.87 700 1000 2100
>> 7100 2101 1 5100 5200 5300 5400
>> > GEOM BASIS RHF
>> MCSCF RHF MCSCF MRCI MRCI MRCI MRCI
>> > 6100 6200 6300 6400
>> > MRCI MRCI MRCI MRCI
>> >
>> > PROGRAMS * TOTAL CI CI CI CI
>> CI CI CI CI CI CI
>> > CPU TIMES * 277747.90 0.00 18.02 18.35 18.39
>> 15.45 37.88 50.11 49.96 55.76 9302.55
>> > REAL TIME * 278161.59 SEC
>> > DISK USED * 673.69 MB
>> >
>> **********************************************************************************************************************************
>> >
>> > It seems that the error is in the basis of the Rb and Yb atoms. I have
>> inserted the spin-orbit basis for the two latter atoms, but the error
>> persists! The following are the basis chosen:
>> >
>> > basis={
>> > ! LANL2DZ ECP EMSL Basis Set Exchange Library 7/13/13 5:02 AM
>> > ! Elements References
>> > ! -------- ----------
>> > ! H - Ne: T. H. Dunning Jr. and P. J. Hay, in Methods of Electronic
>> Structure
>> > ! Theory, Vol. 2, H. F. Schaefer III, ed., PLENUM PRESS (1977)
>> > ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
>> > ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
>> > ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
>> > !
>> > !
>> > ! RUBIDIUM (5s,6p) -> [3s,3p]
>> > ! RUBIDIUM (5s,6p) -> [3s,3p]
>> > s, RB , 1.4570000, 0.9400000, 0.2706000, 0.0366000, 0.0155000
>> > c, 1.3, -1.0617406, 1.1722125, 0.7437008
>> > c, 1.4, 0.5052174, -0.5718404, -0.6835308, 1.1136477
>> > c, 5.5, 1
>> > p, RB , 3.3000000, 0.5985000, 0.2067000, 0.1947000, 0.0318000, 0.0124000
>> > c, 1.3, -0.0729417, 0.6321782, 0.4707426
>> > c, 4.5, -0.1250552, 1.0438206
>> > c, 6.6, 1
>> >
>> > ! Elements References
>> > ! -------- ----------
>> > ! Na - Hg: P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 270 (1985).
>> > ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 284 (1985).
>> > ! P. J. Hay and W. R. Wadt, J. Chem. Phys. 82, 299 (1985).
>> > !
>> > ! Effective core Potentials
>> > ! -------------------------
>> > ECP, rb, 28, 3 ;
>> > 5; ! f-ul potential
>> > 0,879.5983664,-0.0364362;
>> > 1,142.0188695,-20.8033052;
>> > 2,40.9346882,-115.4661910;
>> > 2,9.9084802,-42.5061293;
>> > 2,3.1556041,-5.5247889;
>> > 4; ! s-ul potential
>> > 0,70.9807215,2.9747910;
>> > 1,38.6949807,36.1170435;
>> > 2,15.9082035,152.2741068;
>> > 2,3.7152659,53.7151906;
>> > 5; ! p-ul potential
>> > 0,93.3058684,4.9551026;
>> > 1,47.1221370,24.2726236;
>> > 2,48.8050640,215.2341411;
>> > 2,14.3784949,151.6687666;
>> > 2,3.0547807,33.8750280;
>> > 4; ! d-ul potential
>> > 0,33.0477430,3.0465224;
>> > 1,9.9601880,29.4243624;
>> > 2,3.7403577,33.4431808;
>> > 2,0.8124208,11.1029460;
>> >
>> > ECP,Yb,ECP60MHF
>> >
>> > !Effective Core Potentials for spin orbit calculation
>> > ECP,Yb,60,4,3;
>> > 1;
>> > 2, 1.00000000000000, 0.00000000000000;
>> > 4;
>> > 2, 9.29926500000000, 333.15106900000001;
>> > 2, 4.50235700000000, -27.46097500000000;
>> > 2, 2.24999700000000, -1.84075300000000;
>> > 2, 1.12000000000000, 3.00925900000000;
>> > 8;
>> > 2, 7.44315400000000, 100.72952733333334;
>> > 2, 7.44315400000000, 258.62780333333336;
>> > 2, 3.74225300000000, -29.76952366666667;
>> > 2, 3.74225300000000, -73.25967866666666;
>> > 2, 2.37460900000000, 8.01055533333333;
>> > 2, 2.37460900000000, 21.24672800000000;
>> > 2, 1.18000000000000, 0.07348133333333;
>> > 2, 1.18000000000000, -0.22957200000000;
>> > 8;
>> > 2, 4.75037000000000, 99.11122440000000;
>> > 2, 4.75037000000000, 181.12201560000000;
>> > 2, 2.37515300000000, -5.40595800000000;
>> > 2, 2.37515300000000, -8.86254480000000;
>> > 2, 1.18513300000000, -1.17406884000000;
>> > 2, 1.18513300000000, -1.91775030000000;
>> > 2, 0.58975800000000, -0.00228124000000;
>> > 2, 0.58975800000000, -0.00457044000000;
>> > 2;
>> > 2, 1.38640000000000, 3.00707571428571;
>> > 2, 1.38640000000000, 4.00943428571429;
>> > 8;
>> > 2, 7.44315400000000, -201.45905466666667;
>> > 2, 7.44315400000000, 258.62780333333336;
>> > 2, 3.74225300000000, 59.53904733333334;
>> > 2, 3.74225300000000, -73.25967866666666;
>> > 2, 2.37460900000000, -16.02111066666667;
>> > 2, 2.37460900000000, 21.24672800000000;
>> > 2, 1.18000000000000, -0.14696266666667;
>> > 2, 1.18000000000000, -0.22957200000000;
>> > 8;
>> > 2, 4.75037000000000, -99.11122440000000;
>> > 2, 4.75037000000000, 120.74801040000000;
>> > 2, 2.37515300000000, 5.40595800000000;
>> > 2, 2.37515300000000, -5.90836320000000;
>> > 2, 1.18513300000000, 1.17406884000000;
>> > 2, 1.18513300000000, -1.27850020000000;
>> > 2, 0.58975800000000, 0.00228124000000;
>> > 2, 0.58975800000000, -0.00304696000000;
>> > 2;
>> > 2, 1.38640000000000, -2.00471714285714;
>> > 2, 1.38640000000000, 2.00471714285714;
>> >
>> > s,Yb,12.222735,8.147737,5.078666,0.734744,0.319998,0.070091,0.027363;
>> > p,Yb,7.086291,4.723029,1.133605,0.519137,0.227710,0.080626,0.02;
>> > d,Yb,3.237970,1.377363,0.492827,0.168078,0.058334,0.02;
>> > }
>> >
>> > May anyone assist me how to solve this problem?
>> >
>> > Thank you very much in advance.
>> >
>> > Best regards,
>> > Samir
>> >
>> > _______________________________________________
>> > Molpro-user mailing list
>> > Molpro-user at molpro.net
>> > http://www.molpro.net/mailman/listinfo/molpro-user
>>
>>
>
>
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